2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid

C36H42N4O4 — CID 57232973

IUPAC2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid
SMILESCC1NC(N)C(C)(C(=O)O)C(c2cccc(C#N)c2)C1(CCCN1CCC(c2ccccc2)(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C36H42N4O4/c1-25-36(33(43)44,30(27-12-9-11-26(23-27)24-37)34(2,32(41)42)31(38)39-25)17-10-20-40-21-18-35(19-22-40,28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-9,11-16,23,25,30-31,39H,10,17-22,38H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyOALOFKFPVAWYSW-UHFFFAOYSA-N
MW594.76 g/mol
LogP4.94
Rot. Bonds9

About 2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid

2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid (PubChem CID 57232973) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid
PubChem CID57232973
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Name2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid
SMILESCC1NC(N)C(C)(C(=O)O)C(c2cccc(C#N)c2)C1(CCCN1CCC(c2ccccc2)(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C36H42N4O4/c1-25-36(33(43)44,30(27-12-9-11-26(23-27)24-37)34(2,32(41)42)31(38)39-25)17-10-20-40-21-18-35(19-22-40,28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-9,11-16,23,25,30-31,39H,10,17-22,38H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyOALOFKFPVAWYSW-UHFFFAOYSA-N
XLogP4.94
TPSA139.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.76
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid (CID 57232973) is 2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid is CC1NC(N)C(C)(C(=O)O)C(c2cccc(C#N)c2)C1(CCCN1CCC(c2ccccc2)(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid?
The InChIKey is OALOFKFPVAWYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-25-36(33(43)44,30(27-12-9-11-26(23-27)24-37)34(2,32(41)42)31(38)39-25)17-10-20-40-21-18-35(19-22-40,28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-9,11-16,23,25,30-31,39H,10,17-22,38H2,1-2H3,(H,41,42)(H,43,44).
What are the key properties of 2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid?
2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid has a molecular weight of 594.76 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57232973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).